Structure of PDB 4hxr Chain A Binding Site BS01

Receptor Information
>4hxr Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand ID1A4
InChIInChI=1S/C13H10N2O3S3/c16-13-14-11(8-20-13)9-3-1-4-10(7-9)15-21(17,18)12-5-2-6-19-12/h1-8,15H,(H,14,16)
InChIKeyPSOFLBHWUXTHTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
ACDLabs 12.01O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)N3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
FormulaC13 H10 N2 O3 S3
NameN-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
ChEMBLCHEMBL2349349
DrugBank
ZINCZINC000095605059
PDB chain4hxr Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4hxr Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		P82 V87 L92 I146
Binding residue
(residue number reindexed from 1)		P40 V45 L50 I104
Annotation score1
Binding affinityMOAD: ic50=4.1uM
PDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM
BindingDB: IC50=4100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4hxr, PDBe:4hxr, PDBj:4hxr
PDBsum4hxr
PubMed23530754
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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